sodium 4-acetyl-5-oxo-2H-furan-3-olate

C6H5NaO4 — CID 59420206

IUPACsodium 4-acetyl-5-oxo-2H-furan-3-olate
SMILESCC(=O)C1=C([O-])COC1=O.[Na+]
InChIInChI=1S/C6H6O4.Na/c1-3(7)5-4(8)2-10-6(5)9;/h8H,2H2,1H3;/q;+1/p-1
InChIKeyUYYOQLXSGPGLRJ-UHFFFAOYSA-M
MW164.09 g/mol
LogP-4.25
Rot. Bonds1

About sodium 4-acetyl-5-oxo-2H-furan-3-olate

sodium 4-acetyl-5-oxo-2H-furan-3-olate (PubChem CID 59420206) has the molecular formula C6H5NaO4 and a molecular weight of 164.09 g/mol. Its IUPAC name is sodium 4-acetyl-5-oxo-2H-furan-3-olate.

Molecular Properties

Compound Namesodium 4-acetyl-5-oxo-2H-furan-3-olate
PubChem CID59420206
Molecular FormulaC6H5NaO4
Molecular Weight164.09 g/mol
Exact Mass164.01
IUPAC Namesodium 4-acetyl-5-oxo-2H-furan-3-olate
SMILESCC(=O)C1=C([O-])COC1=O.[Na+]
InChIInChI=1S/C6H6O4.Na/c1-3(7)5-4(8)2-10-6(5)9;/h8H,2H2,1H3;/q;+1/p-1
InChIKeyUYYOQLXSGPGLRJ-UHFFFAOYSA-M
XLogP-4.25
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.09
LogP ≤ 5-4.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-Acetyl-5-methyltetronic acid
CID 54689135
(E)-2-Acetyl-3-ethoxy-but-2-enoic acid ethyl ester
CID 5355184
3-Acetyl-4-methylfuran-2(5H)-one
CID 59420207
(S)-3-acetyl-4-hydroxy-5-methylfuran-2(5H)-one
CID 54684874
2-Acetyltetronic acid
CID 54689134
ethyl (E)-2-acetyl-3-hydroxybut-2-enoate
CID 54712655
3-Acetyl-5-(methoxymethyl)-4,5-dimethylfuran-2-one
CID 15358233
3-Acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one
CID 134907793
3-Acetyl-4-methoxy-5,5-dimethylfuran-2-one
CID 13032271
Ethyl 2-acetyl-3-ethoxybut-2-enoate
CID 231474
ethyl (E)-2-acetyl-3-methoxybut-2-enoate
CID 20619425
Sodium 4-acetyl-2,2-dimethyl-5-oxofuran-3-olate
CID 20645592

Frequently Asked Questions

What is the IUPAC name of sodium 4-acetyl-5-oxo-2H-furan-3-olate?
The IUPAC name of sodium 4-acetyl-5-oxo-2H-furan-3-olate (CID 59420206) is sodium 4-acetyl-5-oxo-2H-furan-3-olate.
What is the SMILES notation for sodium 4-acetyl-5-oxo-2H-furan-3-olate?
The canonical SMILES for sodium 4-acetyl-5-oxo-2H-furan-3-olate is CC(=O)C1=C([O-])COC1=O.[Na+].
What is the InChIKey of sodium 4-acetyl-5-oxo-2H-furan-3-olate?
The InChIKey is UYYOQLXSGPGLRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4.Na/c1-3(7)5-4(8)2-10-6(5)9;/h8H,2H2,1H3;/q;+1/p-1.
What are the key properties of sodium 4-acetyl-5-oxo-2H-furan-3-olate?
sodium 4-acetyl-5-oxo-2H-furan-3-olate has a molecular weight of 164.09 g/mol, XLogP of -4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-acetyl-5-oxo-2H-furan-3-olate is sourced from PubChem (CID 59420206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).